3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one

C23H22N2O4 — CID 3157593

IUPAC3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H22N2O4/c1-14(26)20-21(15-6-5-7-17(12-15)29-2)25(23(28)22(20)27)11-10-16-13-24-19-9-4-3-8-18(16)19/h3-9,12-13,21,24,27H,10-11H2,1-2H3
InChIKeyIJXSVYGTUIOZKG-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.70
Rot. Bonds6

About 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3157593) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID3157593
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H22N2O4/c1-14(26)20-21(15-6-5-7-17(12-15)29-2)25(23(28)22(20)27)11-10-16-13-24-19-9-4-3-8-18(16)19/h3-9,12-13,21,24,27H,10-11H2,1-2H3
InChIKeyIJXSVYGTUIOZKG-UHFFFAOYSA-N
XLogP3.70
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 3157593) is 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is IJXSVYGTUIOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14(26)20-21(15-6-5-7-17(12-15)29-2)25(23(28)22(20)27)11-10-16-13-24-19-9-4-3-8-18(16)19/h3-9,12-13,21,24,27H,10-11H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 390.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3157593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).